CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189753_t0 (103899)

Formula C₁₀H₇NO₅

MW 221.17

InChIKey YQRNMJJRACVBMW-YWZGMMCPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.19

logP 0.2163

PSA 103.53

MR 55.371

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.18788

PM7_Total_Energy_ev -2985.06957

PM7_Electronic_Energy_ev -16510.30411

PM7_Dipole_Debye 4.17638

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.001

PM7_LUMO_Energy_ev -1.482

PM7_COSMO_Area_square_ang 220.37

PM7_COSMO_Volue_cubic_ang 228.67

PM7_Electron_Affinity_ev 1.482

PM7_Ionization_Energy_ev 9.001

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -5.2415

PM7_Electronigativity_ev 5.2415

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 3.6538532052134594

OPENEYE_Name 7-hydroxy-2-methylene-3-oxo-4~{H}-1,4-benzoxazine-5-carboxylic acid

SMILES c1c(c2c(cc1O)OC(=C)C(=O)N2)C(=O)O

Canonical_SMILES Oc1cc2oc(=C)c(=O)[nH]c2c(c1)C(=O)O

InChI 1/C10H7NO5/c1-4-9(13)11-8-6(10(14)15)2-5(12)3-7(8)16-4/h2-3,12H,1H2,(H,11,13)(H,14,15)/f/h11,14H

InChI_3D 1S/C10H7NO5/c1-4-9(13)11-8-6(10(14)15)2-5(12)3-7(8)16-4/h2-3,12H,1H2,(H,11,13)(H,14,15)

AuxInfo 1/1/N:9,1,2,7,6,3,5,4,8,10,11,15,12,13,16,14/E:(14,15)/F:9,1,2,7,6,3,5,4,8,10,11,15,12,16,13,14/rA:23nCCCCCCCCCCNOOOOOHHHHHHH/rB:;d1;s3;s2d4;s1d2;;s7;d7;s3;s4s8;d8;d10;s5s7;s6;s10;s1;s2;s9;s9;s11;s15;s16;/rC:;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4735,1.0079,0;3.4748,.0023,0;4.3394,1.5082,0;.8676,-1.4977,0;2.6038,-.4989,0;4.3408,-.4978,0;.0014,-1.9974,0;2.6012,1.5123,0;-.8675,1.5031,0;1.7334,-1.998,0;-.4326,-.2506,0;.8679,2.0135,0;4.7725,1.2583,0;4.3392,2.0082,0;2.6038,-.9989,0;-1.2998,1.2518,0;1.7333,-2.498,0;

Duplicates ChEBI189753_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189753_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189753_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189753_t0.sdf

Formula	C₁₀H₇NO₅
MW	221.17
InChIKey	YQRNMJJRACVBMW-YWZGMMCPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.19
logP	0.2163
PSA	103.53
MR	55.371
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.18788
PM7_Total_Energy_ev	-2985.06957
PM7_Electronic_Energy_ev	-16510.30411
PM7_Dipole_Debye	4.17638
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.001
PM7_LUMO_Energy_ev	-1.482
PM7_COSMO_Area_square_ang	220.37
PM7_COSMO_Volue_cubic_ang	228.67
PM7_Electron_Affinity_ev	1.482
PM7_Ionization_Energy_ev	9.001
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-5.2415
PM7_Electronigativity_ev	5.2415
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	3.6538532052134594
OPENEYE_Name	7-hydroxy-2-methylene-3-oxo-4~{H}-1,4-benzoxazine-5-carboxylic acid
SMILES	c1c(c2c(cc1O)OC(=C)C(=O)N2)C(=O)O
Canonical_SMILES	Oc1cc2oc(=C)c(=O)[nH]c2c(c1)C(=O)O
InChI	1/C10H7NO5/c1-4-9(13)11-8-6(10(14)15)2-5(12)3-7(8)16-4/h2-3,12H,1H2,(H,11,13)(H,14,15)/f/h11,14H
InChI_3D	1S/C10H7NO5/c1-4-9(13)11-8-6(10(14)15)2-5(12)3-7(8)16-4/h2-3,12H,1H2,(H,11,13)(H,14,15)
AuxInfo	1/1/N:9,1,2,7,6,3,5,4,8,10,11,15,12,13,16,14/E:(14,15)/F:9,1,2,7,6,3,5,4,8,10,11,15,12,16,13,14/rA:23nCCCCCCCCCCNOOOOOHHHHHHH/rB:;d1;s3;s2d4;s1d2;;s7;d7;s3;s4s8;d8;d10;s5s7;s6;s10;s1;s2;s9;s9;s11;s15;s16;/rC:;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;3.4735,1.0079,0;3.4748,.0023,0;4.3394,1.5082,0;.8676,-1.4977,0;2.6038,-.4989,0;4.3408,-.4978,0;.0014,-1.9974,0;2.6012,1.5123,0;-.8675,1.5031,0;1.7334,-1.998,0;-.4326,-.2506,0;.8679,2.0135,0;4.7725,1.2583,0;4.3392,2.0082,0;2.6038,-.9989,0;-1.2998,1.2518,0;1.7333,-2.498,0;
Duplicates	ChEBI189753_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189753_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189753_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189753_t0.sdf